C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)

product

C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)

Basic Information:


Product Detail

Product Tags

Physical properties

Key Physical Properties Value Condition
Molecular Weight 528.55 -
Melting Point (Experimental) 129.5-130 °C -
Boiling Point (Predicted) 688.2±65.0 °C Press: 760 Torr
Density (Predicted) 1.35±0.1 g/cm3 Temp: 20 °C; Press: 760 Torr
pKa (Predicted) 12.51±0.40 Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomeric SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=CC(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H28N2O7/c1-35-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(36-2)15-11-21)37-18-24-26(34)27-28(38-24)32-17- 16-25(33)31-29(32)39-27/h3-17,24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
InChI Key
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Other Names for this Substance
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2′,3′:4,5]oxazolo[3,2-a] pyrimidin-6-one (ACI); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-

tetrahydro-3-hydroxy-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)

Experimental Properties

Properties available
Thermal

Thermal

Property Value Condition Source
Melting Point 129.5-130 °C (1) CAS

(1)  Szlenkier, Maurycy; Nucleosides, Nucleotides & Nucleic Acids, (2016), 35(8), 410-425, CAplus

Experimental Spectra

Spectra available
1H NMR
13C NMR
IR
Mass

Predicted Properties

Properties available
Biological
Chemical
Density
Lipinski
Structure Related
Thermal

Biological

Property Value Condition Source
Bioconcentration Factor 1360 pH 1; Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 2; Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 3; Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 4; Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 5; Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 6; Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 7; Temp: 25 °C (1) ACD

 

Property Value Condition Source
Bioconcentration Factor 1360 pH 8; Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 9; Temp: 25 °C (1) ACD
Bioconcentration Factor 1350 pH 10; Temp: 25 °C (1) ACD

 (1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Chemical

Property Value Condition Source
Koc 6080 pH 1; Temp: 25 °C (1) ACD
Koc 6080 pH 2; Temp: 25 °C (1) ACD
Koc 6080 pH 3; Temp: 25 °C (1) ACD
Koc 6080 pH 4; Temp: 25 °C (1) ACD
Koc 6080 pH 5; Temp: 25 °C (1) ACD
Koc 6080 pH 6; Temp: 25 °C (1) ACD
Koc 6080 pH 7; Temp: 25 °C (1) ACD
Koc 6080 pH 8; Temp: 25 °C (1) ACD
Koc 6070 pH 9; Temp: 25 °C (1) ACD
Koc 6060 pH 10; Temp: 25 °C (1) ACD
logD 4.42 pH 1; Temp: 25 °C (1) ACD
logD 4.42 pH 2; Temp: 25 °C (1) ACD
logD 4.42 pH 3; Temp: 25 °C (1) ACD
logD 4.42 pH 4; Temp: 25 °C (1) ACD
logD 4.42 pH 5; Temp: 25 °C (1) ACD
logD 4.42 pH 6; Temp: 25 °C (1) ACD
logD 4.42 pH 7; Temp: 25 °C (1) ACD
logD 4.42 pH 8; Temp: 25 °C (1) ACD
logD 4.42 pH 9; Temp: 25 °C (1) ACD
logD 4.42 pH 10; Temp: 25 °C (1) ACD
logP 4.424±0.618 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 5.8 x 10-4 g/L Temp: 25 °C (1) ACD
Mass Solubility 5.8 x 10-4 g/L pH 1; Temp: 25 °C (1) ACD
Mass Solubility 5.8 x 10-4 g/L pH 2; Temp: 25 °C (1) ACD
Mass Solubility 5.8 x 10-4 g/L pH 3; Temp: 25 °C (1) ACD
Mass Solubility 5.8 x 10-4 g/L pH 4; Temp: 25 °C (1) ACD
Mass Solubility 5.8 x 10-4 g/L pH 5; Temp: 25 °C (1) ACD

 

Property Value Condition Source
Mass Solubility 5.8 x 10-4 g/L pH 6; Temp: 25 °C (1) ACD
Mass Solubility 5.8 x 10-4 g/L pH 7; Temp: 25 °C (1) ACD
Mass Solubility 5.8 x 10-4 g/L pH 8; Temp: 25 °C (1) ACD
Mass Solubility 5.8 x 10-4 g/L pH 9; Temp: 25 °C (1) ACD
Mass Solubility 5.8 x 10-4 g/L pH 10; Temp: 25 °C (1) ACD
Mass Solubility 5.8 x 10-4 g/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Molar Intrinsic Solubility 1.1 x 10-6 mol/L Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 1; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 2; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 3; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 4; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 5; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 6; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 7; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 8; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 9; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 10; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Molecular Weight 528.55
pKa 12.51±0.40 Most Acidic Temp: 25 °C (1) ACD
pKa -4.70±0.60 Most Basic Temp: 25 °C (1) ACD
Vapor Pressure 6.91 x 10-20 Torr Temp: 25 °C (1) ACD

 (1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Density

Property Value Condition Source
Density 1.35±0.1 g/cm3 Temp: 20 °C; Press: 760 Torr (1) ACD
Molar Volume 389.8±7.0 cm3/mol Temp: 20 °C; Press: 760 Torr (1) ACD

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Property Value Condition Source
Freely Rotatable Bonds 9 (1) ACD

 

Property Value Condition Source
H Acceptors 9 (1) ACD
H Donors 1 (1) ACD
H Donor/Acceptor Sum 10 (1) ACD
logP 4.424±0.618 Temp: 25 °C (1) ACD
Molecular Weight 528.55

 (1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Structure Related

Property Value

Condition

Source
Polar Surface Area 99.1 A2 (1) ACD

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Thermal

Property Value Condition Source
Boiling Point 688.2±65.0 °C Press: 760 Torr (1) ACD
Enthalpy of Vaporization 105.96±3.0 kJ/mol Press: 760 Torr (1) ACD
Flash Point 370.0±34.3 °C (1) ACD

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Predicted Spectra

Spectra available
1H NMR
13C NMR


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